# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:00:38 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 156  156  '4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid'  ligand  52  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_156
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 156  C1    C  C      0   0.400   0.6007   0.1573   7.8604
 156  C2    C  CR6    0  -0.105   0.1151   0.0868   6.4169
 156  C3    C  CR16   0  -0.278  -1.2436   0.0308   6.1210
 156  C4    C  CR16   0  -0.293  -1.6821  -0.0307   4.8084
 156  C5    C  CR6    0   0.146  -0.7749  -0.0373   3.7453
 156  C8    C  C1     0  -0.230  -1.2950  -0.0985   2.3870
 156  C9    C  C1     0  -0.403  -0.5823  -0.0919   1.2501
 156  C6    C  CR16   0  -0.308   0.5912   0.0168   4.0453
 156  C7    C  CR16   0  -0.263   1.0229   0.0775   5.3566
 156  C10   C  C      0   0.348  -1.2524  -0.1524  -0.0609
 156  C11   C  C      0   0.000  -0.4200  -0.1085  -1.2943
 156  C12   C  C1     0  -0.337  -1.0636  -0.0838  -2.5282
 156  C13   C  C      0   0.159  -0.3801  -0.0355  -3.7400
 156  C14   C  CT     0  -0.173  -1.1877  -0.0096  -5.0324
 156  C15   C  CH2    0  -0.422  -0.2984   0.4233  -6.2018
 156  C16   C  CH2    0  -0.425   1.0339  -0.2969  -6.2194
 156  C17   C  CT     0  -0.175   1.8791   0.0011  -4.9771
 156  C18   C  C      0   0.134   1.0240  -0.0445  -3.7186
 156  C19   C  C1     0  -0.282   1.6672  -0.0583  -2.4783
 156  C20   C  C1     0  -0.318   0.9742  -0.0870  -1.2851
 156  C21   C  CH3    0  -0.648  -2.3489   0.9872  -4.9444
 156  C22   C  CH3    0  -0.635  -1.7587  -1.4124  -5.2861
 156  C23   C  CH3    0  -0.647   3.0019  -1.0412  -4.9171
 156  C24   C  CH3    0  -0.635   2.5048   1.4001  -5.0910
 156  O1    O  O      0  -0.589  -0.2783   0.1617   8.7424
 156  O2    O  OC    -1  -0.589   1.8336   0.2046   8.0291
 156  O3    O  O      0  -0.420  -2.4682  -0.2295  -0.1454
 156  H3    H  HCR6   0   0.249  -1.9655   0.0360   6.9260
 156  H4    H  HCR6   0   0.254  -2.7449  -0.0728   4.6007
 156  H8    H  H      0   0.262  -2.3770  -0.1507   2.3089
 156  H9    H  H      0   0.274   0.4966  -0.0355   1.2851
 156  H6    H  HCR6   0   0.254   1.3262   0.0108   3.2507
 156  H7    H  HCR6   0   0.249   2.0835   0.1181   5.5653
 156  H12   H  H      0   0.245  -2.1453  -0.0979  -2.5337
 156  H151  H  HCH2   0   0.228  -0.1324   1.5035  -6.1435
 156  H152  H  HCH2   0   0.233  -0.8357   0.2497  -7.1380
 156  H161  H  HCH2   0   0.234   1.6036  -0.0132  -7.1083
 156  H162  H  HCH2   0   0.230   0.8717  -1.3759  -6.3001
 156  H19   H  H      0   0.250   2.7482  -0.0454  -2.4348
 156  H20   H  H      0   0.258   1.5414  -0.0988  -0.3652
 156  H211  H  HCH3   0   0.231  -3.1057   0.7005  -4.2136
 156  H212  H  HCH3   0   0.230  -1.9932   1.9864  -4.6872
 156  H213  H  HCH3   0   0.232  -2.8497   1.0503  -5.9127
 156  H221  H  HCH3   0   0.231  -2.4158  -1.7226  -4.4718
 156  H222  H  HCH3   0   0.226  -2.3450  -1.4242  -6.2081
 156  H223  H  HCH3   0   0.231  -0.9764  -2.1669  -5.3764
 156  H231  H  HCH3   0   0.231   3.7202  -0.8500  -4.1197
 156  H232  H  HCH3   0   0.230   2.6000  -2.0458  -4.7742
 156  H233  H  HCH3   0   0.233   3.5571  -1.0346  -5.8572
 156  H241  H  HCH3   0   0.232   3.1240   1.6313  -4.2225
 156  H242  H  HCH3   0   0.228   3.1416   1.4571  -5.9769
 156  H243  H  HCH3   0   0.232   1.7488   2.1824  -5.1701

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 156  C1   C2    single    1.525  0.020  1.525
 156  C1   O1    deloc     1.245  0.020  1.245
 156  C1   O2    deloc     1.245  0.020  1.245
 156  C2   C3    aromatic  1.392  0.020  1.392
 156  C2   C7    aromatic  1.396  0.020  1.396
 156  C3   C4    aromatic  1.385  0.020  1.385
 156  C3   H3    single    0.930  0.020  1.080
 156  C4   C5    aromatic  1.398  0.020  1.398
 156  C4   H4    single    0.930  0.020  1.080
 156  C5   C8    single    1.456  0.020  1.456
 156  C5   C6    aromatic  1.400  0.020  1.400
 156  C8   C9    double    1.342  0.020  1.342
 156  C8   H8    single    0.930  0.020  1.080
 156  C9   C10   single    1.474  0.020  1.474
 156  C9   H9    single    0.930  0.020  1.080
 156  C6   C7    aromatic  1.382  0.020  1.382
 156  C6   H6    single    0.930  0.020  1.080
 156  C7   H7    single    0.930  0.020  1.080
 156  C10  C11   single    1.489  0.020  1.489
 156  C10  O3    double    1.221  0.020  1.221
 156  C11  C12   aromatic  1.392  0.020  1.392
 156  C11  C20   aromatic  1.394  0.020  1.394
 156  C12  C13   aromatic  1.392  0.020  1.392
 156  C12  H12   single    0.930  0.020  1.080
 156  C13  C14   single    1.524  0.020  1.524
 156  C13  C18   aromatic  1.404  0.020  1.404
 156  C14  C15   single    1.532  0.020  1.532
 156  C14  C21   single    1.533  0.020  1.533
 156  C14  C22   single    1.536  0.020  1.536
 156  C15  C16   single    1.515  0.020  1.515
 156  C15  H151  single    0.970  0.020  1.090
 156  C15  H152  single    0.970  0.020  1.090
 156  C16  C17   single    1.532  0.020  1.532
 156  C16  H161  single    0.970  0.020  1.090
 156  C16  H162  single    0.970  0.020  1.090
 156  C17  C18   single    1.522  0.020  1.522
 156  C17  C23   single    1.533  0.020  1.533
 156  C17  C24   single    1.537  0.020  1.537
 156  C18  C19   aromatic  1.397  0.020  1.397
 156  C19  C20   aromatic  1.380  0.020  1.380
 156  C19  H19   single    0.930  0.020  1.080
 156  C20  H20   single    0.930  0.020  1.080
 156  C21  H211  single    0.970  0.020  1.090
 156  C21  H212  single    0.970  0.020  1.090
 156  C21  H213  single    0.970  0.020  1.090
 156  C22  H221  single    0.970  0.020  1.090
 156  C22  H222  single    0.970  0.020  1.090
 156  C22  H223  single    0.970  0.020  1.090
 156  C23  H231  single    0.970  0.020  1.090
 156  C23  H232  single    0.970  0.020  1.090
 156  C23  H233  single    0.970  0.020  1.090
 156  C24  H241  single    0.970  0.020  1.090
 156  C24  H242  single    0.970  0.020  1.090
 156  C24  H243  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 156  O2    C1   O1    127.07  3.000
 156  O2    C1   C2    116.45  3.000
 156  O1    C1   C2    116.48  3.000
 156  C7    C2   C3    118.24  3.000
 156  C7    C2   C1    120.82  3.000
 156  C3    C2   C1    120.94  3.000
 156  H3    C3   C4    119.63  3.000
 156  H3    C3   C2    119.56  3.000
 156  C4    C3   C2    120.81  3.000
 156  H4    C4   C5    119.38  3.000
 156  H4    C4   C3    119.58  3.000
 156  C5    C4   C3    121.04  3.000
 156  C6    C5   C8    123.39  3.000
 156  C6    C5   C4    118.05  3.000
 156  C8    C5   C4    118.56  3.000
 156  H8    C8   C9    117.93  3.000
 156  H8    C8   C5    115.16  3.000
 156  C9    C8   C5    126.91  3.000
 156  H9    C9   C10   119.00  3.000
 156  H9    C9   C8    120.20  3.000
 156  C10   C9   C8    120.80  3.000
 156  H6    C6   C7    119.00  3.000
 156  H6    C6   C5    120.34  3.000
 156  C7    C6   C5    120.66  3.000
 156  H7    C7   C6    119.41  3.000
 156  H7    C7   C2    119.40  3.000
 156  C6    C7   C2    121.19  3.000
 156  O3    C10  C11   120.08  3.000
 156  O3    C10  C9    121.13  3.000
 156  C11   C10  C9    118.79  3.000
 156  C20   C11  C12   117.90  3.000
 156  C20   C11  C10   123.65  3.000
 156  C12   C11  C10   118.46  3.000
 156  H12   C12  C13   119.14  3.000
 156  H12   C12  C11   117.81  3.000
 156  C13   C12  C11   123.05  3.000
 156  C18   C13  C14   122.87  3.000
 156  C18   C13  C12   118.52  3.000
 156  C14   C13  C12   118.59  3.000
 156  C22   C14  C21   108.77  3.000
 156  C22   C14  C15   110.36  3.000
 156  C21   C14  C15   107.45  3.000
 156  C22   C14  C13   108.76  3.000
 156  C21   C14  C13   111.33  3.000
 156  C15   C14  C13   110.16  3.000
 156  H152  C15  H151  106.07  3.000
 156  H152  C15  C16   110.29  3.000
 156  H151  C15  C16   109.66  3.000
 156  H152  C15  C14   108.88  3.000
 156  H151  C15  C14   109.05  3.000
 156  C16   C15  C14   112.66  3.000
 156  H162  C16  H161  105.85  3.000
 156  H162  C16  C17   109.48  3.000
 156  H161  C16  C17   108.75  3.000
 156  H162  C16  C15   109.84  3.000
 156  H161  C16  C15   110.15  3.000
 156  C17   C16  C15   112.55  3.000
 156  C24   C17  C23   108.88  3.000
 156  C24   C17  C18   108.49  3.000
 156  C23   C17  C18   111.02  3.000
 156  C24   C17  C16   109.98  3.000
 156  C23   C17  C16   107.67  3.000
 156  C18   C17  C16   110.78  3.000
 156  C19   C18  C17   118.40  3.000
 156  C19   C18  C13   118.28  3.000
 156  C17   C18  C13   123.29  3.000
 156  H19   C19  C20   117.85  3.000
 156  H19   C19  C18   119.70  3.000
 156  C20   C19  C18   122.45  3.000
 156  H20   C20  C19   118.20  3.000
 156  H20   C20  C11   122.02  3.000
 156  C19   C20  C11   119.78  3.000
 156  H213  C21  H212  107.79  3.000
 156  H213  C21  H211  106.93  3.000
 156  H212  C21  H211  108.00  3.000
 156  H213  C21  C14   109.51  3.000
 156  H212  C21  C14   111.22  3.000
 156  H211  C21  C14   113.16  3.000
 156  H223  C22  H222  107.91  3.000
 156  H223  C22  H221  107.28  3.000
 156  H222  C22  H221  107.66  3.000
 156  H223  C22  C14   112.27  3.000
 156  H222  C22  C14   110.41  3.000
 156  H221  C22  C14   111.12  3.000
 156  H233  C23  H232  107.79  3.000
 156  H233  C23  H231  107.08  3.000
 156  H232  C23  H231  107.96  3.000
 156  H233  C23  C17   109.55  3.000
 156  H232  C23  C17   111.17  3.000
 156  H231  C23  C17   113.08  3.000
 156  H243  C24  H242  107.92  3.000
 156  H243  C24  H241  107.40  3.000
 156  H242  C24  H241  107.67  3.000
 156  H243  C24  C17   112.09  3.000
 156  H242  C24  C17   110.17  3.000
 156  H241  C24  C17   111.40  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 156  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 156  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 156  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 156  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 156  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 156  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 156  CONST_07  C18   C13  C12  C11     0.00   0.0  0
 156  CONST_08  C18   C19  C20  C11     0.00   0.0  0
 156  CONST_09  C19   C20  C11  C12     0.00   0.0  0
 156  CONST_10  C19   C18  C13  C12     0.00   0.0  0
 156  CONST_11  C20   C11  C12  C13     0.00   0.0  0
 156  CONST_12  C20   C19  C18  C13     0.00   0.0  0
 156  CONST_13  C4    C3   C2   C1    180.00   0.0  0
 156  CONST_14  C6    C7   C2   C1    180.00   0.0  0
 156  CONST_15  C8    C5   C4   C3    180.00   0.0  0
 156  CONST_16  C7    C6   C5   C8    180.00   0.0  0
 156  CONST_17  C13   C12  C11  C10   180.00   0.0  0
 156  CONST_18  C19   C20  C11  C10   180.00   0.0  0
 156  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 156  CONST_20  H6    C6   C7   C2    180.00   0.0  0
 156  CONST_21  H7    C7   C2   C3    180.00   0.0  0
 156  CONST_22  H3    C3   C4   C5    180.00   0.0  0
 156  CONST_23  H19   C19  C20  C11   180.00   0.0  0
 156  CONST_24  H20   C20  C11  C12   180.00   0.0  0
 156  CONST_25  H12   C12  C13  C14     0.00   0.0  0
 156  Var_01    C15   C14  C13  C12   164.58  30.0  1
 156  Var_02    C16   C15  C14  C13    46.43  30.0  1
 156  Var_03    C16   C17  C18  C13   -14.24  30.0  1
 156  Var_04    C17   C16  C15  C14   -62.65  30.0  1
 156  Var_05    C18   C17  C16  C15    43.58  30.0  1
 156  Var_06    O1    C1   C2   C3     -0.01  30.0  2
 156  Var_07    C9    C8   C5   C4    178.84  30.0  2
 156  Var_08    C12   C11  C10  C9   -176.14  30.0  2
 156  Var_09    H211  C21  C14  C13   -66.03  30.0  3
 156  Var_10    H221  C22  C14  C13    60.55  30.0  3
 156  Var_11    H231  C23  C17  C16   174.10  30.0  3
 156  Var_12    H241  C24  C17  C16  -179.23  30.0  3
 156  Var_13    C10   C9   C8   C5   -179.68   0.0  2
 156  Var_14    C11   C10  C9   C8    178.51  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 156  plan-1  C1   0.020
 156  plan-1  C2   0.020
 156  plan-1  C3   0.020
 156  plan-1  C4   0.020
 156  plan-1  C5   0.020
 156  plan-1  C8   0.020
 156  plan-1  C6   0.020
 156  plan-1  C7   0.020
 156  plan-1  H3   0.020
 156  plan-1  H4   0.020
 156  plan-1  H6   0.020
 156  plan-1  H7   0.020
 156  plan-2  C10  0.020
 156  plan-2  C11  0.020
 156  plan-2  C12  0.020
 156  plan-2  C13  0.020
 156  plan-2  C14  0.020
 156  plan-2  C17  0.020
 156  plan-2  C18  0.020
 156  plan-2  C19  0.020
 156  plan-2  C20  0.020
 156  plan-2  H12  0.020
 156  plan-2  H19  0.020
 156  plan-2  H20  0.020
 156  plan-3  C9   0.020
 156  plan-3  C10  0.020
 156  plan-3  C11  0.020
 156  plan-3  O3   0.020
 156  plan-4  C1   0.020
 156  plan-4  C2   0.020
 156  plan-4  O1   0.020
 156  plan-4  O2   0.020
 156  plan-5  C5   0.020
 156  plan-5  C8   0.020
 156  plan-5  C9   0.020
 156  plan-5  C10  0.020
 156  plan-5  H8   0.020
 156  plan-5  H9   0.020

